1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C26H28N6O4 — CID 78137326

IUPAC1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCCC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(OC)c(-c5cnn(C)c5)cc4c32)CCO1
InChIInChI=1S/C26H28N6O4/c1-5-18-8-17(6-7-35-18)32-24-20-9-19(15-11-27-30(2)13-15)21(34-4)10-22(20)36-25(24)23(29-26(32)33)16-12-28-31(3)14-16/h9-14,17-18H,5-8H2,1-4H3
InChIKeyBXKKKVYQWHAKHC-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.08
Rot. Bonds5

About 1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 78137326) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID78137326
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCCC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(OC)c(-c5cnn(C)c5)cc4c32)CCO1
InChIInChI=1S/C26H28N6O4/c1-5-18-8-17(6-7-35-18)32-24-20-9-19(15-11-27-30(2)13-15)21(34-4)10-22(20)36-25(24)23(29-26(32)33)16-12-28-31(3)14-16/h9-14,17-18H,5-8H2,1-4H3
InChIKeyBXKKKVYQWHAKHC-UHFFFAOYSA-N
XLogP4.08
TPSA102.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile
CID 86573000
3-(2-ethyloxan-4-yl)-12-(2-methyl-1,3-oxazol-5-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
CID 123229495
7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
CID 123163217
12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane
CID 157463741
3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 86575347
1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
CID 123308535
3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
CID 86575550
3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 123560753
3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 86573954
3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile
CID 71622117
ethyl N-(2-ethyloxan-4-yl)-N-[2-[methoxy(methyl)carbamoyl]-6-methyl-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridin-3-yl]carbamate
CID 123333267
6-(5-methoxy-2-pyridinyl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 71681253

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 78137326) is 1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is CCC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(OC)c(-c5cnn(C)c5)cc4c32)CCO1.
What is the InChIKey of 1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is BXKKKVYQWHAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-5-18-8-17(6-7-35-18)32-24-20-9-19(15-11-27-30(2)13-15)21(34-4)10-22(20)36-25(24)23(29-26(32)33)16-12-28-31(3)14-16/h9-14,17-18H,5-8H2,1-4H3.
What are the key properties of 1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 488.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 78137326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).